3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid

C18H23FN4O5S — CID 137499575

IUPAC3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C18H23FN4O5S/c1-9(2)12-6-11(19)7-13(10(3)4)16(12)20-18(26)22-29(27,28)15-8-14(17(24)25)23(5)21-15/h6-10H,1-5H3,(H,24,25)(H2,20,22,26)
InChIKeyKRDWOVKKEWIURF-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.01
Rot. Bonds6

About 3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid

3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 137499575) has the molecular formula C18H23FN4O5S and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID137499575
Molecular FormulaC18H23FN4O5S
Molecular Weight426.47 g/mol
Exact Mass426.14
IUPAC Name3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C18H23FN4O5S/c1-9(2)12-6-11(19)7-13(10(3)4)16(12)20-18(26)22-29(27,28)15-8-14(17(24)25)23(5)21-15/h6-10H,1-5H3,(H,24,25)(H2,20,22,26)
InChIKeyKRDWOVKKEWIURF-UHFFFAOYSA-N
XLogP3.01
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid (CID 137499575) is 3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)O)n(C)n1.
What is the InChIKey of 3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is KRDWOVKKEWIURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O5S/c1-9(2)12-6-11(19)7-13(10(3)4)16(12)20-18(26)22-29(27,28)15-8-14(17(24)25)23(5)21-15/h6-10H,1-5H3,(H,24,25)(H2,20,22,26).
What are the key properties of 3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 137499575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).